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首页> 外文会议>13th Symposium and School on High-Resolution Molecular Spectroscopy >Ab initio study of the (H2O...HF)n n = 1 - 5 complexes
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Ab initio study of the (H2O...HF)n n = 1 - 5 complexes

机译：（H2O ... HF）n n = 1-5复合物的从头算研究

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Abstract: The equilibrium structures and molecular properties of S$- 0$/ and S$-1$/ states of (H$-2$/O...HF)$-n$/, n $EQ 1 - 5, complexes were calculated at ab initio SCF and ROHF levels with use of the MONSTERGAUSS program. Analysis of electron density distribution for S$-0$/ and S$-1$/ states were performed. The excitation energies of S$-0$/ $YLD S$-1$/ transitions for (H$-2$/O...HF)$-n$/, n $EQ 1 - 5, complexes were determined. The influence of hydrogen bond formation on the shift in the maximum of first absorption band of these complexes was examined. The investigations of electronic excited states of molecules allow solving some analytical problems. One of them it is a problem about identification of substances. In virtue of data about electronic excited states it is possible to carry out a study of photophysical and photochemical processes what take place after photon absorption. From an analysis of experimental data follow that formation of intermolecular hydrogen bond results in the shifts of absorption bands. The shift depends from type of electronic transition. The investigation of the nonrigid molecular complexes is important for atmospheric spectroscopy purposes.!7
机译：摘要：（H $ -2 $ / O ... HF）$-n $ /，n $ EQ 1-5的S $ -0 $ /和S $ -1 $ /态的平衡结构和分子性质使用MONSTERGAUSS程序从头算SCF和ROHF浓度计算复合物。对S $ -0 $ /和S $ -1 $ /态的电子密度分布进行了分析。确定了（H $ -2 $ / O ... HF）$-n $ /，n $ EQ 1-5的S $ -0 $ / $ YLD S $ -1 $ /跃迁的激发能。考察了氢键形成对这些配合物第一吸收带最大位移的影响。对分子的电子激发态的研究可以解决一些分析问题。其中之一是关于物质鉴定的问题。借助有关电子激发态的数据，可以对光子吸收后发生的光物理和光化学过程进行研究。从对实验数据的分析得出，分子间氢键的形成导致吸收带的移动。该转变取决于电子过渡的类型。非刚性分子复合物的研究对于大气光谱学研究非常重要！7

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